4-(4-methylbenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 333396
• 分子式: C28H31NO5S
• 平均质量: 493.61444
• 单一同位素质量: 493.1922941
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C28H31NO5S/c1-20-7-9-25(10-8-20)35(30,31)29-12-14-33-28-24(17-29)15-23(26-6-4-3-5-21(26)2)16-27(28)34-19-22-11-13-32-18-22/h3-10,15-16,22H,11-14,17-19H2,1-2H3
• InChIKey: IKQCNUXRHBOYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylbenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-methylbenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyl]-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9570775
• LogD (pH = 7.4): 4.9570775
• Log P: 4.9570775
• 摩尔折射率: 137.3916 cm^3
• 极化性: 54.98061 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.58
• LOG S: -4.4
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5